bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate

C42H56N2O6 — CID 19768358

IUPACbis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate
SMILESCC(ON1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1(C)C)c1ccccc1
InChIInChI=1S/C42H56N2O6/c1-29(31-19-13-11-14-20-31)49-43-39(3,4)25-33(26-40(43,5)6)47-37(45)35-23-17-18-24-36(35)38(46)48-34-27-41(7,8)44(42(9,10)28-34)50-30(2)32-21-15-12-16-22-32/h11-24,29-30,33-34H,25-28H2,1-10H3
InChIKeyNEPWCYNJIXCZEV-UHFFFAOYSA-N
MW684.92 g/mol
LogP9.43
Rot. Bonds10

About bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate

bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate (PubChem CID 19768358) has the molecular formula C42H56N2O6 and a molecular weight of 684.92 g/mol. Its IUPAC name is bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate
PubChem CID19768358
Molecular FormulaC42H56N2O6
Molecular Weight684.92 g/mol
Exact Mass684.41
IUPAC Namebis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate
SMILESCC(ON1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1(C)C)c1ccccc1
InChIInChI=1S/C42H56N2O6/c1-29(31-19-13-11-14-20-31)49-43-39(3,4)25-33(26-40(43,5)6)47-37(45)35-23-17-18-24-36(35)38(46)48-34-27-41(7,8)44(42(9,10)28-34)50-30(2)32-21-15-12-16-22-32/h11-24,29-30,33-34H,25-28H2,1-10H3
InChIKeyNEPWCYNJIXCZEV-UHFFFAOYSA-N
XLogP9.43
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate (CID 19768358) is bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate is CC(ON1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1(C)C)c1ccccc1.
What is the InChIKey of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate?
The InChIKey is NEPWCYNJIXCZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O6/c1-29(31-19-13-11-14-20-31)49-43-39(3,4)25-33(26-40(43,5)6)47-37(45)35-23-17-18-24-36(35)38(46)48-34-27-41(7,8)44(42(9,10)28-34)50-30(2)32-21-15-12-16-22-32/h11-24,29-30,33-34H,25-28H2,1-10H3.
What are the key properties of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate?
bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate has a molecular weight of 684.92 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 19768358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).